mp-16557-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.9398987200000004, 0.0000000000000000, -0.0104700300000000 ] # a
- [ 0.0000000000000000, 7.4402813500000002, 0.0000000000000000 ] # b
- [ -8.1473597499999997, 0.0000000000000000, 10.6590161299999995 ] # c
points:
- symbol: F # 1
coordinates: [ 0.8499441700000000, 0.0626289400000000, 0.1687127800000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.1500558300000000, 0.5626289400000000, 0.3312872200000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.1500558300000000, 0.9373710600000000, 0.8312872200000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.8499441700000000, 0.4373710600000000, 0.6687127800000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.6327914600000000, 0.5110782500000000, 0.7259735400000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.3672085400000000, 0.0110782500000000, 0.7740264600000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.3672085400000000, 0.4889217500000000, 0.2740264600000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.6327914600000000, 0.9889217500000000, 0.2259735400000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.7711094600000000, 0.5521743500000000, 0.9584935400000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.2288905400000000, 0.0521743500000000, 0.5415064600000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.2288905400000000, 0.4478256500000000, 0.0415064600000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.7711094600000000, 0.9478256500000000, 0.4584935400000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.2217708900000000, 0.6084904200000000, 0.8496893400000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.7782291099999999, 0.1084904200000000, 0.6503106600000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.7782291099999999, 0.3915095800000000, 0.1503106600000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.2217708900000000, 0.8915095800000000, 0.3496893400000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.4565675600000000, 0.8113840700000000, 0.2851577400000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.5434324400000000, 0.3113840700000000, 0.2148422600000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.5434324400000000, 0.1886159300000000, 0.7148422600000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.4565675600000000, 0.6886159300000000, 0.7851577400000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.1154484300000000, 0.7339611500000000, 0.1496534500000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.8845515700000000, 0.2339611500000000, 0.3503465500000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.8845515700000000, 0.2660388500000000, 0.8503465500000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.1154484300000000, 0.7660388500000000, 0.6496534500000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.6002661800000000, 0.6636729200000000, 0.1957201600000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.3997338200000000, 0.1636729200000000, 0.3042798400000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.3997338200000000, 0.3363270800000000, 0.8042798400000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.6002661800000000, 0.8363270800000000, 0.6957201600000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.7581723500000001, 0.6087728500000000, 0.4393097000000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.2418276500000000, 0.1087728500000000, 0.0606903000000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.2418276500000000, 0.3912271500000000, 0.5606903000000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.7581723500000001, 0.8912271500000000, 0.9393097000000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.9255070700000000, 0.7823411800000000, 0.3632997600000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.0744929300000000, 0.2823411800000000, 0.1367002400000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.0744929300000000, 0.2176588200000000, 0.6367002400000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.9255070700000000, 0.7176588200000000, 0.8632997600000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.5102922700000000, 0.3175859700000000, 0.5232153100000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.4897077300000000, 0.8175859700000000, 0.9767846900000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.4897077300000000, 0.6824140300000000, 0.4767846900000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.5102922700000000, 0.1824140300000000, 0.0232153100000000 ]
mass: 18.998403
- symbol: Al # 41
coordinates: [ 0.7034398500000000, 0.7069564100000000, 0.8358268000000000 ]
mass: 26.981539
- symbol: Al # 42
coordinates: [ 0.2965601500000000, 0.2069564100000000, 0.6641732000000000 ]
mass: 26.981539
- symbol: Al # 43
coordinates: [ 0.2965601500000000, 0.2930435900000000, 0.1641732000000000 ]
mass: 26.981539
- symbol: Al # 44
coordinates: [ 0.7034398500000000, 0.7930435900000000, 0.3358268000000000 ]
mass: 26.981539
- symbol: Al # 45
coordinates: [ 0.3035778900000000, 0.8019348800000000, 0.8127418700000000 ]
mass: 26.981539
- symbol: Al # 46
coordinates: [ 0.6964221100000000, 0.3019348800000000, 0.6872581300000000 ]
mass: 26.981539
- symbol: Al # 47
coordinates: [ 0.6964221100000000, 0.1980651200000000, 0.1872581300000000 ]
mass: 26.981539
- symbol: Al # 48
coordinates: [ 0.3035778900000000, 0.6980651200000000, 0.3127418700000000 ]
mass: 26.981539
- symbol: Sr # 49
coordinates: [ 0.8231742399999999, 0.7798682500000000, 0.6398237300000000 ]
mass: 87.620000
- symbol: Sr # 50
coordinates: [ 0.1768257600000000, 0.2798682500000000, 0.8601762700000000 ]
mass: 87.620000
- symbol: Sr # 51
coordinates: [ 0.1768257600000000, 0.2201317500000000, 0.3601762700000000 ]
mass: 87.620000
- symbol: Sr # 52
coordinates: [ 0.8231742399999999, 0.7201317500000000, 0.1398237300000000 ]
mass: 87.620000
- symbol: Sr # 53
coordinates: [ 0.2626987100000000, 0.7219713600000000, 0.5386406500000001 ]
mass: 87.620000
- symbol: Sr # 54
coordinates: [ 0.7373012900000000, 0.2219713600000000, 0.9613593499999999 ]
mass: 87.620000
- symbol: Sr # 55
coordinates: [ 0.7373012900000000, 0.2780286400000000, 0.4613593500000000 ]
mass: 87.620000
- symbol: Sr # 56
coordinates: [ 0.2626987100000000, 0.7780286400000000, 0.0386406500000000 ]
mass: 87.620000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.